2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile

C16H15N3O3 — CID 9113148

IUPAC2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
SMILESCN(CCOc1ccccc1)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H15N3O3/c1-18(9-10-22-15-5-3-2-4-6-15)16-8-7-14(19(20)21)11-13(16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyJRRJTPWQSCFJRC-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.98
Rot. Bonds6

About 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile

2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile (PubChem CID 9113148) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
PubChem CID9113148
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
SMILESCN(CCOc1ccccc1)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H15N3O3/c1-18(9-10-22-15-5-3-2-4-6-15)16-8-7-14(19(20)21)11-13(16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyJRRJTPWQSCFJRC-UHFFFAOYSA-N
XLogP2.98
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile
CID 78913371
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
CID 9113172
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile (CID 9113148) is 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile is CN(CCOc1ccccc1)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile?
The InChIKey is JRRJTPWQSCFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-18(9-10-22-15-5-3-2-4-6-15)16-8-7-14(19(20)21)11-13(16)12-17/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile?
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile has a molecular weight of 297.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 9113148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).